(1S,9aR)-1-({4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl}methyl)-octahydro-1H-quinolizine

• ChemBase编号: 346793
• 分子式: C23H36FN3O
• 平均质量: 389.5498432
• 单一同位素质量: 389.28424101
• SMILES: N12[C@@H]([C@H](CN3CCN(CC3)CCCOc3ccc(F)cc3)CCC1)CCCC2
• Canonical SMILES: Fc1ccc(cc1)OCCCN1CCN(CC1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H36FN3O/c24-21-7-9-22(10-8-21)28-18-4-11-25-14-16-26(17-15-25)19-20-5-3-13-27-12-2-1-6-23(20)27/h7-10,20,23H,1-6,11-19H2/t20-,23+/m0/s1
• InChIKey: ROMKXFOESYPWLN-NZQKXSOJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9aR)-1-({4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl}methyl)-octahydro-1H-quinolizine
• IUPAC传统名: (1S,9aR)-1-({4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl}methyl)-octahydro-1H-quinolizine
• 别名: (1S,9aR)-1-({4-[3-(4-fluorophenoxy)propyl]-1-piperazinyl}methyl)octahydro-2H-quinolizine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4309244
• LogD (pH = 7.4): 0.6562957
• Log P: 3.3230972
• 摩尔折射率: 113.6547 cm^3
• 极化性: 44.355938 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.78
• LOG S: -4.26
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7